1-[3-(pyridin-2-yl)azetidin-1-yl]-3-(4,5,6,7-tetrahydro-1H-indazol-3-yl)propan-1-one

• ChemBase编号: 827830
• 分子式: C18H22N4O
• 平均质量: 310.39348
• 单一同位素质量: 310.17936134
• SMILES: N1(C(=O)CCc2n[nH]c3c2CCCC3)CC(C1)c1ncccc1
• Canonical SMILES: O=C(N1CC(C1)c1ccccn1)CCc1n[nH]c2c1CCCC2
• InChI: InChI=1S/C18H22N4O/c23-18(22-11-13(12-22)15-6-3-4-10-19-15)9-8-17-14-5-1-2-7-16(14)20-21-17/h3-4,6,10,13H,1-2,5,7-9,11-12H2,(H,20,21)
• InChIKey: AIOXHMXLTJXUJG-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-[3-(pyridin-2-yl)azetidin-1-yl]-3-(4,5,6,7-tetrahydro-1H-indazol-3-yl)propan-1-one
• IUPAC传统名: 1-[3-(pyridin-2-yl)azetidin-1-yl]-3-(4,5,6,7-tetrahydro-1H-indazol-3-yl)propan-1-one
• 别名: 3-{3-oxo-3-[3-(2-pyridinyl)-1-azetidinyl]propyl}-4,5,6,7-tetrahydro-1H-indazole

理论计算性质

JChem

• Acid pKa: 15.484789
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 1.6633291
• LogD (pH = 7.4): 1.6960628
• Log P: 1.6964976
• 摩尔折射率: 89.0803 cm^3
• 极化性: 33.838085 Å^3
• 极化表面积: 61.88 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: 1.77
• LOG S: -1.68
• 极化表面积: 61.88 Å^2
• 可自由旋转的化学键: 4